2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16F2O3 — CID 116790869

IUPAC2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)c2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H16F2O3/c16-15(17,10-4-2-1-3-5-10)9-14(13(18)19)8-11-6-7-12(14)20-11/h1-5,11-12H,6-9H2,(H,18,19)
InChIKeyMJVSVWOSDXRQHA-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.19
Rot. Bonds4

About 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 116790869) has the molecular formula C15H16F2O3 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID116790869
Molecular FormulaC15H16F2O3
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)c2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H16F2O3/c16-15(17,10-4-2-1-3-5-10)9-14(13(18)19)8-11-6-7-12(14)20-11/h1-5,11-12H,6-9H2,(H,18,19)
InChIKeyMJVSVWOSDXRQHA-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213
2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65393462
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194054
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65392841
2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79428733
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 104812991

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 116790869) is 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CC(F)(F)c2ccccc2)CC2CCC1O2.
What is the InChIKey of 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MJVSVWOSDXRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O3/c16-15(17,10-4-2-1-3-5-10)9-14(13(18)19)8-11-6-7-12(14)20-11/h1-5,11-12H,6-9H2,(H,18,19).
What are the key properties of 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 116790869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).